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Response to “Comment on ‘Solvatochromic shifts of polar and non-polar molecules in ambient and supercritical water: A sequential quantum mechanics/molecular mechanics study including solute-solvent electron exchange-correlation”’ [J. Chem. Phys.138, 217101 (2013)]
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/content/aip/journal/jcp/138/21/10.1063/1.4807840
2013-06-03
2014-08-27

Abstract

In this response to Schwabe's recent comment [J. Chem. Phys.138, 217101 (Year: 2013)10.1063/1.4807839], we discuss the validity of Schwabe's interpretation of why a large quantum mechanics (QM) region is needed to converge the quantum mechanics/molecular mechanics (QM/MM) results for aqueous benzene, which he ascribed to our insufficient electrostatic potential or neglect of polarization effect. It is shown that improving the electrostatic potential with ground-state polarizable effective fragment potential and fragment molecular orbital methods instead of simple point charge embedding still deviates much from the experimental determinations for aqueous benzene, and solvent polarization in response to the solute excitation for such a system is also very small. We then resuggest enlarging the QM region size or incorporating new exchange repulsion potentials in QM/MM calculations to account for exchange interaction between a solute and its nearby solvents for the highly accurate electronic spectral shift calculations of non-polar solutes dissolved in water.

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Scitation: Response to “Comment on ‘Solvatochromic shifts of polar and non-polar molecules in ambient and supercritical water: A sequential quantum mechanics/molecular mechanics study including solute-solvent electron exchange-correlation”’ [J. Chem. Phys.138, 217101 (2013)]
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/21/10.1063/1.4807840
10.1063/1.4807840
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